methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate

C12H20N2O3 — CID 77101233

IUPACmethyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
SMILESCCC(=CCN1CCN(C)C(=O)C1)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-4-10(12(16)17-3)5-6-14-8-7-13(2)11(15)9-14/h5H,4,6-9H2,1-3H3
InChIKeyBQNFKRJSFNPFOG-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.27
Rot. Bonds4

About methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate

methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate (PubChem CID 77101233) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
PubChem CID77101233
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
SMILESCCC(=CCN1CCN(C)C(=O)C1)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-4-10(12(16)17-3)5-6-14-8-7-13(2)11(15)9-14/h5H,4,6-9H2,1-3H3
InChIKeyBQNFKRJSFNPFOG-UHFFFAOYSA-N
XLogP0.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate (CID 77101233) is methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate is CCC(=CCN1CCN(C)C(=O)C1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate?
The InChIKey is BQNFKRJSFNPFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-10(12(16)17-3)5-6-14-8-7-13(2)11(15)9-14/h5H,4,6-9H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 77101233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).